(1'S,4S)-6-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid

C26H31BrO4 — CID 58379968

About (1'S,4S)-6-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid

(1'S,4S)-6-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 58379968) has the molecular formula C26H31BrO4 and a molecular weight of 487.43 g/mol. Its IUPAC name is (1'S,4S)-6-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (1'S,4S)-6-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
• PubChem CID: 58379968
• Molecular Formula: C26H31BrO4
• Molecular Weight: 487.43 g/mol
• Exact Mass: 486.14
• IUPAC Name: (1'S,4S)-6-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
• SMILES: CO[C@H](c1cc(COc2ccc3c(c2)[C@@]2(CCC3)C[C@@H]2C(=O)O)ccc1Br)C(C)(C)C
• InChI: InChI=1S/C26H31BrO4/c1-25(2,3)23(30-4)19-12-16(7-10-22(19)27)15-31-18-9-8-17-6-5-11-26(20(17)13-18)14-21(26)24(28)29/h7-10,12-13,21,23H,5-6,11,14-15H2,1-4H3,(H,28,29)/t21-,23-,26-/m1/s1
• InChIKey: RWAIDSOJABNPNF-WHSBFGAESA-N
• XLogP: 6.44
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.43
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1'S,4S)-6-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?

The IUPAC name of (1'S,4S)-6-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid (CID 58379968) is (1'S,4S)-6-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid.

What is the SMILES notation for (1'S,4S)-6-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?

The canonical SMILES for (1'S,4S)-6-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid is CO[C@H](c1cc(COc2ccc3c(c2)[C@@]2(CCC3)C[C@@H]2C(=O)O)ccc1Br)C(C)(C)C.

What is the InChIKey of (1'S,4S)-6-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?

The InChIKey is RWAIDSOJABNPNF-WHSBFGAESA-N. The full InChI is InChI=1S/C26H31BrO4/c1-25(2,3)23(30-4)19-12-16(7-10-22(19)27)15-31-18-9-8-17-6-5-11-26(20(17)13-18)14-21(26)24(28)29/h7-10,12-13,21,23H,5-6,11,14-15H2,1-4H3,(H,28,29)/t21-,23-,26-/m1/s1.

What are the key properties of (1'S,4S)-6-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?

(1'S,4S)-6-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 487.43 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,4S)-6-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 58379968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).